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4-Hydroxy-4-methyl-2-pentanone-d12

CAT: 0572-TRC-D679901-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D679901-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
114253-85-9
Synonyms
2-Pentanone-1,1,1,3,3,5,5,5-d8, 4-(hydroxy-d)-4-(methyl-d3)- (6CI, 9CI); 4-(Hydroxy-d)-4-(methyl-d3)-2-pentanone-1,1,1,3,3,5,5,5-d8; 4-Hydroxy-4-methyl-2-pentanone-d12; 4-Hydroxy-4-methyl-2-pentanone-D12; Perdeutero-4-hydroxy-4-methyl-2-pentanone; Acetonyldimethylcarbinol-d12; Diacetone alcohol-d12
Hazard Statement
Flammable liquid and vapour; UN number: UN1148; Packing Group: III
Purity
>95% (GC)
Smiles
[2H]OC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C(=O)C([2H])([2H])[2H]
Molecular Formula
C6 D12 O2
Molecular Weight
128.232
InChI
InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3/i1D3,2D3,3D3,4D2,8D
Additionnal Information
IUPAC name: 1,1,1,3,3,5,5,5-octadeuterio-4-deuteriooxy-4-(trideuteriomethyl)pentan-2-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Diacetone alcohol-d12
CAS Number114253-85-9
PubChem CID10701857
IUPAC Name1,1,1,3,3,5,5,5-octadeuterio-4-deuteriooxy-4-(trideuteriomethyl)pentan-2-one
Molecular FormulaC6H12O2
Molecular Weight128.23
XLogP-0.2
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count8
Formal Charge0
Complexity94
SMILES
[2H]C([2H])([2H])C(=O)C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O[2H]
InChI
InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3/i1D3,2D3,3D3,4D2,8D
InChIKey
SWXVUIWOUIDPGS-YDUIPVTMSA-N
Chemical Structure
2D Structure
2D structure of Diacetone alcohol-d12
CAS: 114253-85-9
CID: 10701857
Formula: C6H12O2
MW: 128.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.23
XLogP3-0.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass128.159050573
Monoisotopic Mass128.159050573
Topological Polar Surface Area37.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity94.7
Isotope Atom Count12
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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